CID 3078409

1-(2-(1-aziridinyl)-4-(4-chlorophenyl)-1,4-dioxobutyl)-4-(4-chlorophenyl)piperazine

Structural Information

Molecular Formula
C22H23Cl2N3O2
SMILES
C1CN(CCN1C2=CC=C(C=C2)Cl)C(=O)C(CC(=O)C3=CC=C(C=C3)Cl)N4CC4
InChI
InChI=1S/C22H23Cl2N3O2/c23-17-3-1-16(2-4-17)21(28)15-20(26-11-12-26)22(29)27-13-9-25(10-14-27)19-7-5-18(24)6-8-19/h1-8,20H,9-15H2
InChIKey
ZIYWLZYNJGWNMG-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]butane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.11673 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12401 197.0
[M+Na]+ 454.10595 202.6
[M-H]- 430.10945 203.1
[M+NH4]+ 449.15055 198.4
[M+K]+ 470.07989 195.2
[M+H-H2O]+ 414.11399 185.7
[M+HCOO]- 476.11493 201.1
[M+CH3COO]- 490.13058 202.9
[M+Na-2H]- 452.09140 194.1
[M]+ 431.11618 198.2
[M]- 431.11728 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.